PUBCHEM-ZINC03872590

MMsINC code: MMs03081354

• Type: Neutral
• Formula: C₂₀H₂₉FO₃
• SMILES: FC12C(C3CCC(O)(C)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=139.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.447 g/mol
• logS: -2.75363
• SlogP: 3.7521
• Reactive groups: 1

Topological Properties

• Globularity: 0.242192
• Sterimol/B1: 2.83336
• Sterimol/B2: 3.64473
• Sterimol/B3: 5.38015
• Sterimol/B4: 5.42613
• Sterimol/L: 14.0907

Surface and Volume Properties

• Accessible surface: 496.841
• Positive charged surface: 325.135
• Negative charged surface: 171.706
• Volume: 324.5
• Hydrophobic surface: 324.591
• Hydrophilic surface: 172.25

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1